Structure of PDB 4wcf Chain A Binding Site BS02

Receptor Information

>4wcf Chain A (length=249) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCM
AFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKD
KWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

• Ligand ID: 3KN
• InChI: InChI=1S/C7H7N5S/c8-5-1-2-10-3-4(5)6-11-12-7(9)13-6/h1-3H,(H2,8,10)(H2,9,12)
• InChIKey: MNHIQWZHQXNGMA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: n2cc(c1nnc(s1)N)c(N)cc2
  OpenEye OEToolkits 1.9.2: c1cncc(c1N)c2nnc(s2)N
  CACTVS 3.385: Nc1sc(nn1)c2cnccc2N
• Formula: C7 H7 N5 S
• Name: 3-(5-amino-1,3,4-thiadiazol-2-yl)pyridin-4-amine
• ChEMBL: CHEMBL1650277
• PDB chain: 4wcf Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wcf Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): S95 F97 Y174 P210
• Binding residue (residue number reindexed from 1): S94 F96 Y155 P191
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.28,Ki=53uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D142 Y155 K159

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0047040 pteridine reductase activity

External links

• PDB: RCSB:4wcf, PDBe:4wcf, PDBj:4wcf
• PDBsum: 4wcf
• PubMed: 28983525
• UniProt: O76290